(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid

C13H14N2O6 — CID 107821598

IUPAC(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H14N2O6/c16-7-6-11(13(18)19)14-12(17)5-4-9-2-1-3-10(8-9)15(20)21/h1-5,8,11,16H,6-7H2,(H,14,17)(H,18,19)/b5-4+/t11-/m0/s1
InChIKeyJZTLWGFYQMCHRO-ZWNMCFTASA-N
MW294.26 g/mol
LogP0.56
Rot. Bonds7

About (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 107821598) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID107821598
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H14N2O6/c16-7-6-11(13(18)19)14-12(17)5-4-9-2-1-3-10(8-9)15(20)21/h1-5,8,11,16H,6-7H2,(H,14,17)(H,18,19)/b5-4+/t11-/m0/s1
InChIKeyJZTLWGFYQMCHRO-ZWNMCFTASA-N
XLogP0.56
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 77058210
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 114004802
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid (CID 107821598) is (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is JZTLWGFYQMCHRO-ZWNMCFTASA-N. The full InChI is InChI=1S/C13H14N2O6/c16-7-6-11(13(18)19)14-12(17)5-4-9-2-1-3-10(8-9)15(20)21/h1-5,8,11,16H,6-7H2,(H,14,17)(H,18,19)/b5-4+/t11-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 294.26 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 107821598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).